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MgCo2OsO6

Alexandria ALEX

Alex-ID: agm004953232 · Space group: R3 (#146)

Basic Information

Formula
MgCo2OsO6
Alex-ID
agm004953232
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
104.61
ų
Cell a
5.0853
Å
Cell b
5.0860
Å
Cell c
5.5169
Å
α angle
62.54
°
β angle
62.57
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo2OsO6
Mg
1.00 · 10.0%
Co
2.00 · 20.0%
Os
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-1.6622
eV/atom
Corrected total energy
-73.4427
eV
Raw total energy
-65.4810
eV

Electronic Structure

Indirect band gap
0.3700
eV
Direct band gap
0.5599
eV
DOS at Fermi level
0.5181
Total magnetisation
6.0053
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Co3O4 Mg5CoO6 Mg(OsO3)2 Co(OsO3)2

Computed at

2022-07-30 15:32:34.283528

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004953232).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004953232
data_agm004953232
_cell_length_a     5.08533
_cell_length_b     5.08602
_cell_length_c     5.51688
_cell_angle_alpha  62.54251
_cell_angle_beta   62.56698
_cell_angle_gamma  59.98787
_cell_volume       104.60818
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.80969 0.80985 0.57055 1.00000
  Co1 Co 0.52797 0.52770 0.41658 1.00000
  Co2 Co 0.00641 0.00648 0.98068 1.00000
  Os1 Os 0.32495 0.32502 0.02503 1.00000
  O1 O 0.61101 0.21397 0.23863 1.00000
  O2 O 0.21414 0.93636 0.23863 1.00000
  O3 O 0.93653 0.61090 0.23863 1.00000
  O4 O 0.39267 0.72927 0.76887 1.00000
  O5 O 0.72918 0.10931 0.76873 1.00000
  O6 O 0.10906 0.39273 0.76888 1.00000
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